N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H23FN6O3 — CID 130230510

IUPACN-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C31H23FN6O3/c1-18-25(30-33-13-6-14-38(30)36-18)31(40)35-19(2)29-27(22-8-4-9-23(32)15-22)28(39)26-21(7-5-10-24(26)41-29)12-11-20-16-34-37(3)17-20/h4-10,13-17,19H,1-3H3,(H,35,40)/t19-/m0/s1
InChIKeySMBLZXKHGKVKNN-IBGZPJMESA-N
MW546.56 g/mol
LogP4.57
Rot. Bonds4

About N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130230510) has the molecular formula C31H23FN6O3 and a molecular weight of 546.56 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID130230510
Molecular FormulaC31H23FN6O3
Molecular Weight546.56 g/mol
Exact Mass546.18
IUPAC NameN-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C31H23FN6O3/c1-18-25(30-33-13-6-14-38(30)36-18)31(40)35-19(2)29-27(22-8-4-9-23(32)15-22)28(39)26-21(7-5-10-24(26)41-29)12-11-20-16-34-37(3)17-20/h4-10,13-17,19H,1-3H3,(H,35,40)/t19-/m0/s1
InChIKeySMBLZXKHGKVKNN-IBGZPJMESA-N
XLogP4.57
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130230510) is N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SMBLZXKHGKVKNN-IBGZPJMESA-N. The full InChI is InChI=1S/C31H23FN6O3/c1-18-25(30-33-13-6-14-38(30)36-18)31(40)35-19(2)29-27(22-8-4-9-23(32)15-22)28(39)26-21(7-5-10-24(26)41-29)12-11-20-16-34-37(3)17-20/h4-10,13-17,19H,1-3H3,(H,35,40)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130230510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).