2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F3N6O2 — CID 134480298

IUPAC2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc2c1C(=O)NC1(CO)CC1
InChIInChI=1S/C21H21F3N6O2/c22-11-1-2-14(24)13(7-11)15-8-12(23)9-29(15)16-3-6-30-19(26-16)17(18(25)28-30)20(32)27-21(10-31)4-5-21/h1-3,6-7,12,15,31H,4-5,8-10H2,(H2,25,28)(H,27,32)/t12-,15+/m0/s1
InChIKeyUPOMOCVDUOVFEU-SWLSCSKDSA-N
MW446.43 g/mol
LogP2.13
Rot. Bonds5

About 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134480298) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134480298
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc2c1C(=O)NC1(CO)CC1
InChIInChI=1S/C21H21F3N6O2/c22-11-1-2-14(24)13(7-11)15-8-12(23)9-29(15)16-3-6-30-19(26-16)17(18(25)28-30)20(32)27-21(10-31)4-5-21/h1-3,6-7,12,15,31H,4-5,8-10H2,(H2,25,28)(H,27,32)/t12-,15+/m0/s1
InChIKeyUPOMOCVDUOVFEU-SWLSCSKDSA-N
XLogP2.13
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134480298) is 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc2c1C(=O)NC1(CO)CC1.
What is the InChIKey of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UPOMOCVDUOVFEU-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-11-1-2-14(24)13(7-11)15-8-12(23)9-29(15)16-3-6-30-19(26-16)17(18(25)28-30)20(32)27-21(10-31)4-5-21/h1-3,6-7,12,15,31H,4-5,8-10H2,(H2,25,28)(H,27,32)/t12-,15+/m0/s1.
What are the key properties of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134480298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).