5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

C20H20FN7OS — CID 134207703

IUPAC5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCc1nc2cc(C)c3c(N)c(C(=O)N[C@@H]4CCN(c5ccc(F)cn5)C4)sc3n2n1
InChIInChI=1S/C20H20FN7OS/c1-10-7-15-24-11(2)26-28(15)20-16(10)17(22)18(30-20)19(29)25-13-5-6-27(9-13)14-4-3-12(21)8-23-14/h3-4,7-8,13H,5-6,9,22H2,1-2H3,(H,25,29)/t13-/m1/s1
InChIKeyWFGSEJNOSHEFFU-CYBMUJFWSA-N
MW425.49 g/mol
LogP2.69
Rot. Bonds3

About 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (PubChem CID 134207703) has the molecular formula C20H20FN7OS and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
PubChem CID134207703
Molecular FormulaC20H20FN7OS
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC Name5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCc1nc2cc(C)c3c(N)c(C(=O)N[C@@H]4CCN(c5ccc(F)cn5)C4)sc3n2n1
InChIInChI=1S/C20H20FN7OS/c1-10-7-15-24-11(2)26-28(15)20-16(10)17(22)18(30-20)19(29)25-13-5-6-27(9-13)14-4-3-12(21)8-23-14/h3-4,7-8,13H,5-6,9,22H2,1-2H3,(H,25,29)/t13-/m1/s1
InChIKeyWFGSEJNOSHEFFU-CYBMUJFWSA-N
XLogP2.69
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The IUPAC name of 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (CID 134207703) is 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The canonical SMILES for 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is Cc1nc2cc(C)c3c(N)c(C(=O)N[C@@H]4CCN(c5ccc(F)cn5)C4)sc3n2n1.
What is the InChIKey of 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The InChIKey is WFGSEJNOSHEFFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN7OS/c1-10-7-15-24-11(2)26-28(15)20-16(10)17(22)18(30-20)19(29)25-13-5-6-27(9-13)14-4-3-12(21)8-23-14/h3-4,7-8,13H,5-6,9,22H2,1-2H3,(H,25,29)/t13-/m1/s1.
What are the key properties of 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3R)-1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 134207703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).