2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine

C50H83F8N17O5 — CID 160756475

IUPAC2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine
SMILESC.C.C.CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)[C@@H]1N=[N+]=[N-].NC(=O)c1cnc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.N[C@@H]1CCCC(F)(F)[C@@H]1N
InChIInChI=1S/C19H21F2N9O.C11H18F2N4O2.C11H20F2N2O2.C6H12F2N2.3CH4/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30;1-10(2,3)19-9(18)15-7-5-4-6-11(12,13)8(7)16-17-14;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;7-6(8)3-1-2-4(9)5(6)10;;;/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29);7-8H,4-6H2,1-3H3,(H,15,18);7-8H,4-6,14H2,1-3H3,(H,15,16);4-5H,1-3,9-10H2;3*1H4/t14-,15-;2*7-,8-;4-,5-;;;/m1111.../s1
InChIKeyRXMPGNWNYXLVON-YFAATQSKSA-N
MW1154.31 g/mol
LogP9.60
Rot. Bonds9

About 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine (PubChem CID 160756475) has the molecular formula C50H83F8N17O5 and a molecular weight of 1154.31 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine
PubChem CID160756475
Molecular FormulaC50H83F8N17O5
Molecular Weight1154.31 g/mol
Exact Mass1153.66
IUPAC Name2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine
SMILESC.C.C.CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)[C@@H]1N=[N+]=[N-].NC(=O)c1cnc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.N[C@@H]1CCCC(F)(F)[C@@H]1N
InChIInChI=1S/C19H21F2N9O.C11H18F2N4O2.C11H20F2N2O2.C6H12F2N2.3CH4/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30;1-10(2,3)19-9(18)15-7-5-4-6-11(12,13)8(7)16-17-14;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;7-6(8)3-1-2-4(9)5(6)10;;;/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29);7-8H,4-6H2,1-3H3,(H,15,18);7-8H,4-6,14H2,1-3H3,(H,15,16);4-5H,1-3,9-10H2;3*1H4/t14-,15-;2*7-,8-;4-,5-;;;/m1111.../s1
InChIKeyRXMPGNWNYXLVON-YFAATQSKSA-N
XLogP9.60
TPSA353.14 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.31
LogP ≤ 59.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine?
The IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine (CID 160756475) is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine.
What is the SMILES notation for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine?
The canonical SMILES for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine is C.C.C.CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)[C@@H]1N=[N+]=[N-].NC(=O)c1cnc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.N[C@@H]1CCCC(F)(F)[C@@H]1N.
What is the InChIKey of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine?
The InChIKey is RXMPGNWNYXLVON-YFAATQSKSA-N. The full InChI is InChI=1S/C19H21F2N9O.C11H18F2N4O2.C11H20F2N2O2.C6H12F2N2.3CH4/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30;1-10(2,3)19-9(18)15-7-5-4-6-11(12,13)8(7)16-17-14;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;7-6(8)3-1-2-4(9)5(6)10;;;/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29);7-8H,4-6H2,1-3H3,(H,15,18);7-8H,4-6,14H2,1-3H3,(H,15,16);4-5H,1-3,9-10H2;3*1H4/t14-,15-;2*7-,8-;4-,5-;;;/m1111.../s1.
What are the key properties of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine?
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine has a molecular weight of 1154.31 g/mol, XLogP of 9.60, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine is sourced from PubChem (CID 160756475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).