N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

C29H32FN9O2 — CID 71135985

IUPACN-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1cc(N)n2ncc(-c3ccc(-c4ccc(OC)c(F)c4)nc3)c2n1
InChIInChI=1S/C29H32FN9O2/c1-4-12-38(29(40)27-33-17-34-37-27)21(5-2)9-8-20-14-26(31)39-28(36-20)22(16-35-39)19-6-10-24(32-15-19)18-7-11-25(41-3)23(30)13-18/h6-7,10-11,13-17,21H,4-5,8-9,12,31H2,1-3H3,(H,33,34,37)/t21-/m1/s1
InChIKeyFYJBBOKTCZWCFK-OAQYLSRUSA-N
MW557.63 g/mol
LogP4.57
Rot. Bonds11

About N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71135985) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71135985
Molecular FormulaC29H32FN9O2
Molecular Weight557.63 g/mol
Exact Mass557.27
IUPAC NameN-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1cc(N)n2ncc(-c3ccc(-c4ccc(OC)c(F)c4)nc3)c2n1
InChIInChI=1S/C29H32FN9O2/c1-4-12-38(29(40)27-33-17-34-37-27)21(5-2)9-8-20-14-26(31)39-28(36-20)22(16-35-39)19-6-10-24(32-15-19)18-7-11-25(41-3)23(30)13-18/h6-7,10-11,13-17,21H,4-5,8-9,12,31H2,1-3H3,(H,33,34,37)/t21-/m1/s1
InChIKeyFYJBBOKTCZWCFK-OAQYLSRUSA-N
XLogP4.57
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71135985) is N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is CCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1cc(N)n2ncc(-c3ccc(-c4ccc(OC)c(F)c4)nc3)c2n1.
What is the InChIKey of N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is FYJBBOKTCZWCFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32FN9O2/c1-4-12-38(29(40)27-33-17-34-37-27)21(5-2)9-8-20-14-26(31)39-28(36-20)22(16-35-39)19-6-10-24(32-15-19)18-7-11-25(41-3)23(30)13-18/h6-7,10-11,13-17,21H,4-5,8-9,12,31H2,1-3H3,(H,33,34,37)/t21-/m1/s1.
What are the key properties of N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71135985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).