N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide

C32H33N9O2 — CID 71136454

IUPACN-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC/C=C\N(C(=O)c1ncn[nH]1)[C@H](C)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(NC(C)=O)c1C1CC1
InChIInChI=1S/C32H33N9O2/c1-4-16-40(32(43)29-34-19-35-39-29)20(2)10-14-27-28(23-11-12-23)31(37-21(3)42)41-30(38-27)25(18-36-41)24-13-15-26(33-17-24)22-8-6-5-7-9-22/h4-9,13,15-20,23H,10-12,14H2,1-3H3,(H,37,42)(H,34,35,39)/b16-4-/t20-/m1/s1
InChIKeyUFAITRWWOCNZCW-RNBALMJFSA-N
MW575.68 g/mol
LogP5.41
Rot. Bonds10

About N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide

N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71136454) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID71136454
Molecular FormulaC32H33N9O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC NameN-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC/C=C\N(C(=O)c1ncn[nH]1)[C@H](C)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(NC(C)=O)c1C1CC1
InChIInChI=1S/C32H33N9O2/c1-4-16-40(32(43)29-34-19-35-39-29)20(2)10-14-27-28(23-11-12-23)31(37-21(3)42)41-30(38-27)25(18-36-41)24-13-15-26(33-17-24)22-8-6-5-7-9-22/h4-9,13,15-20,23H,10-12,14H2,1-3H3,(H,37,42)(H,34,35,39)/b16-4-/t20-/m1/s1
InChIKeyUFAITRWWOCNZCW-RNBALMJFSA-N
XLogP5.41
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide (CID 71136454) is N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide is C/C=C\N(C(=O)c1ncn[nH]1)[C@H](C)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(NC(C)=O)c1C1CC1.
What is the InChIKey of N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is UFAITRWWOCNZCW-RNBALMJFSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-4-16-40(32(43)29-34-19-35-39-29)20(2)10-14-27-28(23-11-12-23)31(37-21(3)42)41-30(38-27)25(18-36-41)24-13-15-26(33-17-24)22-8-6-5-7-9-22/h4-9,13,15-20,23H,10-12,14H2,1-3H3,(H,37,42)(H,34,35,39)/b16-4-/t20-/m1/s1.
What are the key properties of N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?
N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[7-acetamido-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71136454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).