N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide

C25H26F3N9O3 — CID 71136371

IUPACN-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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([C@@H](O)C(F)(F)F)nc3)cnn2c(N)c1C(C)=O
InChIInChI=1S/C25H26F3N9O3/c1-4-9-36(24(40)22-31-12-32-35-22)13(2)5-7-17-19(14(3)38)21(29)37-23(34-17)16(11-33-37)15-6-8-18(30-10-15)20(39)25(26,27)28/h4,6,8-13,20,39H,5,7,29H2,1-3H3,(H,31,32,35)/b9-4-/t13-,20-/m1/s1
InChIKeyPFFDCVAFLREJBG-ZPWHEECVSA-N
MW557.54 g/mol
LogP3.29
Rot. Bonds9

About N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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 71136371) has the molecular formula C25H26F3N9O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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 CID71136371
Molecular FormulaC25H26F3N9O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC NameN-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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([C@@H](O)C(F)(F)F)nc3)cnn2c(N)c1C(C)=O
InChIInChI=1S/C25H26F3N9O3/c1-4-9-36(24(40)22-31-12-32-35-22)13(2)5-7-17-19(14(3)38)21(29)37-23(34-17)16(11-33-37)15-6-8-18(30-10-15)20(39)25(26,27)28/h4,6,8-13,20,39H,5,7,29H2,1-3H3,(H,31,32,35)/b9-4-/t13-,20-/m1/s1
InChIKeyPFFDCVAFLREJBG-ZPWHEECVSA-N
XLogP3.29
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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 71136371) is N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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([C@@H](O)C(F)(F)F)nc3)cnn2c(N)c1C(C)=O.
What is the InChIKey of N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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 PFFDCVAFLREJBG-ZPWHEECVSA-N. The full InChI is InChI=1S/C25H26F3N9O3/c1-4-9-36(24(40)22-31-12-32-35-22)13(2)5-7-17-19(14(3)38)21(29)37-23(34-17)16(11-33-37)15-6-8-18(30-10-15)20(39)25(26,27)28/h4,6,8-13,20,39H,5,7,29H2,1-3H3,(H,31,32,35)/b9-4-/t13-,20-/m1/s1.
What are the key properties of N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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 557.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[6-acetyl-7-amino-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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 71136371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).