N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide

C28H27ClFN7O2 — CID 142462890

IUPACN-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide
SMILESCCOCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3cc(F)c4cnc(-c5c[nH]c6ncc(Cl)cc56)nc43)C2)nc1
InChIInChI=1S/C28H27ClFN7O2/c1-2-39-15-16-6-7-24(31-10-16)28(38)35-18-4-3-5-19(9-18)37-14-23(30)22-13-34-26(36-27(22)37)21-12-33-25-20(21)8-17(29)11-32-25/h6-8,10-14,18-19H,2-5,9,15H2,1H3,(H,32,33)(H,35,38)/t18-,19+/m0/s1
InChIKeyDNHIXNHCZSAGIR-RBUKOAKNSA-N
MW548.02 g/mol
LogP5.61
Rot. Bonds7

About N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide

N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide (PubChem CID 142462890) has the molecular formula C28H27ClFN7O2 and a molecular weight of 548.02 g/mol. Its IUPAC name is N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide
PubChem CID142462890
Molecular FormulaC28H27ClFN7O2
Molecular Weight548.02 g/mol
Exact Mass547.19
IUPAC NameN-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide
SMILESCCOCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3cc(F)c4cnc(-c5c[nH]c6ncc(Cl)cc56)nc43)C2)nc1
InChIInChI=1S/C28H27ClFN7O2/c1-2-39-15-16-6-7-24(31-10-16)28(38)35-18-4-3-5-19(9-18)37-14-23(30)22-13-34-26(36-27(22)37)21-12-33-25-20(21)8-17(29)11-32-25/h6-8,10-14,18-19H,2-5,9,15H2,1H3,(H,32,33)(H,35,38)/t18-,19+/m0/s1
InChIKeyDNHIXNHCZSAGIR-RBUKOAKNSA-N
XLogP5.61
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide (CID 142462890) is N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide is CCOCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3cc(F)c4cnc(-c5c[nH]c6ncc(Cl)cc56)nc43)C2)nc1.
What is the InChIKey of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide?
The InChIKey is DNHIXNHCZSAGIR-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H27ClFN7O2/c1-2-39-15-16-6-7-24(31-10-16)28(38)35-18-4-3-5-19(9-18)37-14-23(30)22-13-34-26(36-27(22)37)21-12-33-25-20(21)8-17(29)11-32-25/h6-8,10-14,18-19H,2-5,9,15H2,1H3,(H,32,33)(H,35,38)/t18-,19+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide?
N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide has a molecular weight of 548.02 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 142462890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).