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

C26H23F3N4O2 — CID 153468053

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1c(F)ccc(F)c1F
InChIInChI=1S/C26H23F3N4O2/c1-13(2)24-16(26(34)31-19-10-11-35-20-7-5-4-6-15(19)20)12-30-25-21(14(3)32-33(24)25)22-17(27)8-9-18(28)23(22)29/h4-9,12-13,19H,10-11H2,1-3H3,(H,31,34)/t19-/m0/s1
InChIKeyIIKSICOOFCGAQT-IBGZPJMESA-N
MW480.49 g/mol
LogP5.50
Rot. Bonds4

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

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468053) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID153468053
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1c(F)ccc(F)c1F
InChIInChI=1S/C26H23F3N4O2/c1-13(2)24-16(26(34)31-19-10-11-35-20-7-5-4-6-15(19)20)12-30-25-21(14(3)32-33(24)25)22-17(27)8-9-18(28)23(22)29/h4-9,12-13,19H,10-11H2,1-3H3,(H,31,34)/t19-/m0/s1
InChIKeyIIKSICOOFCGAQT-IBGZPJMESA-N
XLogP5.50
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468053) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1c(F)ccc(F)c1F.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IIKSICOOFCGAQT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-13(2)24-16(26(34)31-19-10-11-35-20-7-5-4-6-15(19)20)12-30-25-21(14(3)32-33(24)25)22-17(27)8-9-18(28)23(22)29/h4-9,12-13,19H,10-11H2,1-3H3,(H,31,34)/t19-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 153468053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).