3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C26H19Cl2F3N4O2 — CID 153468054

IUPAC3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3c(F)ccc(Cl)c3F)c(C(F)Cl)nn2c1C1CC1
InChIInChI=1S/C26H19Cl2F3N4O2/c27-15-7-8-16(29)19(21(15)30)20-22(24(28)31)34-35-23(12-5-6-12)14(11-32-25(20)35)26(36)33-17-9-10-37-18-4-2-1-3-13(17)18/h1-4,7-8,11-12,17,24H,5-6,9-10H2,(H,33,36)/t17-,24?/m0/s1
InChIKeyFKILENMUCZBRDU-KEJDIYNNSA-N
MW547.36 g/mol
LogP6.67
Rot. Bonds5

About 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468054) has the molecular formula C26H19Cl2F3N4O2 and a molecular weight of 547.36 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID153468054
Molecular FormulaC26H19Cl2F3N4O2
Molecular Weight547.36 g/mol
Exact Mass546.08
IUPAC Name3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3c(F)ccc(Cl)c3F)c(C(F)Cl)nn2c1C1CC1
InChIInChI=1S/C26H19Cl2F3N4O2/c27-15-7-8-16(29)19(21(15)30)20-22(24(28)31)34-35-23(12-5-6-12)14(11-32-25(20)35)26(36)33-17-9-10-37-18-4-2-1-3-13(17)18/h1-4,7-8,11-12,17,24H,5-6,9-10H2,(H,33,36)/t17-,24?/m0/s1
InChIKeyFKILENMUCZBRDU-KEJDIYNNSA-N
XLogP6.67
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.36
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468054) is 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3c(F)ccc(Cl)c3F)c(C(F)Cl)nn2c1C1CC1.
What is the InChIKey of 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FKILENMUCZBRDU-KEJDIYNNSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O2/c27-15-7-8-16(29)19(21(15)30)20-22(24(28)31)34-35-23(12-5-6-12)14(11-32-25(20)35)26(36)33-17-9-10-37-18-4-2-1-3-13(17)18/h1-4,7-8,11-12,17,24H,5-6,9-10H2,(H,33,36)/t17-,24?/m0/s1.
What are the key properties of 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 547.36 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,6-difluorophenyl)-2-[chloro(fluoro)methyl]-7-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 153468054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).