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

C30H33F2N9O4S — CID 71135991

IUPACN-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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)CCc1nc2c(-c3ccc(-c4ccc(OC(F)F)cc4)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C30H33F2N9O4S/c1-4-14-40(29(42)27-35-17-36-39-27)20(5-2)9-13-24-25(46(3,43)44)26(33)41-28(38-24)22(16-37-41)19-8-12-23(34-15-19)18-6-10-21(11-7-18)45-30(31)32/h6-8,10-12,15-17,20,30H,4-5,9,13-14,33H2,1-3H3,(H,35,36,39)/t20-/m1/s1
InChIKeyQVWDEIZBQUKLNV-HXUWFJFHSA-N
MW653.72 g/mol
LogP4.43
Rot. Bonds13

About N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71135991) has the molecular formula C30H33F2N9O4S and a molecular weight of 653.72 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71135991
Molecular FormulaC30H33F2N9O4S
Molecular Weight653.72 g/mol
Exact Mass653.23
IUPAC NameN-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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)CCc1nc2c(-c3ccc(-c4ccc(OC(F)F)cc4)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C30H33F2N9O4S/c1-4-14-40(29(42)27-35-17-36-39-27)20(5-2)9-13-24-25(46(3,43)44)26(33)41-28(38-24)22(16-37-41)19-8-12-23(34-15-19)18-6-10-21(11-7-18)45-30(31)32/h6-8,10-12,15-17,20,30H,4-5,9,13-14,33H2,1-3H3,(H,35,36,39)/t20-/m1/s1
InChIKeyQVWDEIZBQUKLNV-HXUWFJFHSA-N
XLogP4.43
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71135991) is N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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)CCc1nc2c(-c3ccc(-c4ccc(OC(F)F)cc4)nc3)cnn2c(N)c1S(C)(=O)=O.
What is the InChIKey of N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is QVWDEIZBQUKLNV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33F2N9O4S/c1-4-14-40(29(42)27-35-17-36-39-27)20(5-2)9-13-24-25(46(3,43)44)26(33)41-28(38-24)22(16-37-41)19-8-12-23(34-15-19)18-6-10-21(11-7-18)45-30(31)32/h6-8,10-12,15-17,20,30H,4-5,9,13-14,33H2,1-3H3,(H,35,36,39)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[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-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 653.72 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71135991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).