2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H32F2N6O4 — CID 155384203

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O
InChIInChI=1S/C28H32F2N6O4/c1-14(15-3-4-15)35-13-17-11-16(12-20(40-27(29)30)21(17)26(35)38)19-7-10-36-24(33-19)22(23(31)34-36)25(37)32-18-5-8-28(2,39)9-6-18/h7,10-12,14-15,18,27,39H,3-6,8-9,13H2,1-2H3,(H2,31,34)(H,32,37)/t14-,18?,28?/m0/s1
InChIKeyOUMVIVLVCKGULO-HVHLHXQKSA-N
MW554.60 g/mol
LogP3.76
Rot. Bonds7

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384203) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155384203
Molecular FormulaC28H32F2N6O4
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O
InChIInChI=1S/C28H32F2N6O4/c1-14(15-3-4-15)35-13-17-11-16(12-20(40-27(29)30)21(17)26(35)38)19-7-10-36-24(33-19)22(23(31)34-36)25(37)32-18-5-8-28(2,39)9-6-18/h7,10-12,14-15,18,27,39H,3-6,8-9,13H2,1-2H3,(H2,31,34)(H,32,37)/t14-,18?,28?/m0/s1
InChIKeyOUMVIVLVCKGULO-HVHLHXQKSA-N
XLogP3.76
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384203) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O.
What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OUMVIVLVCKGULO-HVHLHXQKSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-14(15-3-4-15)35-13-17-11-16(12-20(40-27(29)30)21(17)26(35)38)19-7-10-36-24(33-19)22(23(31)34-36)25(37)32-18-5-8-28(2,39)9-6-18/h7,10-12,14-15,18,27,39H,3-6,8-9,13H2,1-2H3,(H2,31,34)(H,32,37)/t14-,18?,28?/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).