N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine

C21H26F2N8 — CID 135393494

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
SMILESCC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21
InChIInChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
InChIKeyJKPAJCPZQIJPPS-CQSZACIVSA-N
MW428.49 g/mol
LogP3.47
Rot. Bonds5

About N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine

N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine (PubChem CID 135393494) has the molecular formula C21H26F2N8 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
PubChem CID135393494
Molecular FormulaC21H26F2N8
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
SMILESCC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21
InChIInChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
InChIKeyJKPAJCPZQIJPPS-CQSZACIVSA-N
XLogP3.47
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine (CID 135393494) is N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine is CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is JKPAJCPZQIJPPS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1.
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 428.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 135393494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).