N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H25ClF2N8O4 — CID 118522448

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@@H]1CO
InChIInChI=1S/C25H25ClF2N8O4/c1-33-7-8-34(11-16(33)14-37)21(38)13-35-12-19(31-24(39)18-10-30-36-6-2-5-29-23(18)36)22(32-35)17-9-15(26)3-4-20(17)40-25(27)28/h2-6,9-10,12,16,25,37H,7-8,11,13-14H2,1H3,(H,31,39)/t16-/m1/s1
InChIKeyVZCCQRUTYQLKDJ-MRXNPFEDSA-N
MW574.98 g/mol
LogP2.23
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522448) has the molecular formula C25H25ClF2N8O4 and a molecular weight of 574.98 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522448
Molecular FormulaC25H25ClF2N8O4
Molecular Weight574.98 g/mol
Exact Mass574.17
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@@H]1CO
InChIInChI=1S/C25H25ClF2N8O4/c1-33-7-8-34(11-16(33)14-37)21(38)13-35-12-19(31-24(39)18-10-30-36-6-2-5-29-23(18)36)22(32-35)17-9-15(26)3-4-20(17)40-25(27)28/h2-6,9-10,12,16,25,37H,7-8,11,13-14H2,1H3,(H,31,39)/t16-/m1/s1
InChIKeyVZCCQRUTYQLKDJ-MRXNPFEDSA-N
XLogP2.23
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.98
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522448) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@@H]1CO.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VZCCQRUTYQLKDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25ClF2N8O4/c1-33-7-8-34(11-16(33)14-37)21(38)13-35-12-19(31-24(39)18-10-30-36-6-2-5-29-23(18)36)22(32-35)17-9-15(26)3-4-20(17)40-25(27)28/h2-6,9-10,12,16,25,37H,7-8,11,13-14H2,1H3,(H,31,39)/t16-/m1/s1.
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.98 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).