5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide

C26H25F2N9O — CID 134272814

IUPAC5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@H]2CCC/C(=N\c3nc(-c4c[nH]c5c(F)cc(F)cc45)nc4c3ccn4C)C2)c1N
InChIInChI=1S/C26H25F2N9O/c1-36-7-6-16-23(32-14-4-3-5-15(10-14)33-26(38)19-12-31-37(2)22(19)29)34-24(35-25(16)36)18-11-30-21-17(18)8-13(27)9-20(21)28/h6-9,11-12,15,30H,3-5,10,29H2,1-2H3,(H,33,38)/b32-14+/t15-/m0/s1
InChIKeyPCEFAHZXGHOIRU-BSWIISOKSA-N
MW517.54 g/mol
LogP4.16
Rot. Bonds4

About 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide

5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 134272814) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide
PubChem CID134272814
Molecular FormulaC26H25F2N9O
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@H]2CCC/C(=N\c3nc(-c4c[nH]c5c(F)cc(F)cc45)nc4c3ccn4C)C2)c1N
InChIInChI=1S/C26H25F2N9O/c1-36-7-6-16-23(32-14-4-3-5-15(10-14)33-26(38)19-12-31-37(2)22(19)29)34-24(35-25(16)36)18-11-30-21-17(18)8-13(27)9-20(21)28/h6-9,11-12,15,30H,3-5,10,29H2,1-2H3,(H,33,38)/b32-14+/t15-/m0/s1
InChIKeyPCEFAHZXGHOIRU-BSWIISOKSA-N
XLogP4.16
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide (CID 134272814) is 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)N[C@H]2CCC/C(=N\c3nc(-c4c[nH]c5c(F)cc(F)cc45)nc4c3ccn4C)C2)c1N.
What is the InChIKey of 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is PCEFAHZXGHOIRU-BSWIISOKSA-N. The full InChI is InChI=1S/C26H25F2N9O/c1-36-7-6-16-23(32-14-4-3-5-15(10-14)33-26(38)19-12-31-37(2)22(19)29)34-24(35-25(16)36)18-11-30-21-17(18)8-13(27)9-20(21)28/h6-9,11-12,15,30H,3-5,10,29H2,1-2H3,(H,33,38)/b32-14+/t15-/m0/s1.
What are the key properties of 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide?
5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1S,3E)-3-[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminocyclohexyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134272814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).