N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H35ClF2N8O4 — CID 146201441

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1COCCN1C1CCN(COCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H35ClF2N8O4/c1-20-18-43-14-12-40(20)22-5-9-38(10-6-22)19-44-13-11-39-17-25(36-29(42)24-16-35-41-8-2-7-34-28(24)41)27(37-39)23-15-21(31)3-4-26(23)45-30(32)33/h2-4,7-8,15-17,20,22,30H,5-6,9-14,18-19H2,1H3,(H,36,42)/t20-/m1/s1
InChIKeyFPEWVTKKOMVJQI-HXUWFJFHSA-N
MW645.11 g/mol
LogP4.26
Rot. Bonds11

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146201441) has the molecular formula C30H35ClF2N8O4 and a molecular weight of 645.11 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146201441
Molecular FormulaC30H35ClF2N8O4
Molecular Weight645.11 g/mol
Exact Mass644.24
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1COCCN1C1CCN(COCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H35ClF2N8O4/c1-20-18-43-14-12-40(20)22-5-9-38(10-6-22)19-44-13-11-39-17-25(36-29(42)24-16-35-41-8-2-7-34-28(24)41)27(37-39)23-15-21(31)3-4-26(23)45-30(32)33/h2-4,7-8,15-17,20,22,30H,5-6,9-14,18-19H2,1H3,(H,36,42)/t20-/m1/s1
InChIKeyFPEWVTKKOMVJQI-HXUWFJFHSA-N
XLogP4.26
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146201441) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]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-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1COCCN1C1CCN(COCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FPEWVTKKOMVJQI-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35ClF2N8O4/c1-20-18-43-14-12-40(20)22-5-9-38(10-6-22)19-44-13-11-39-17-25(36-29(42)24-16-35-41-8-2-7-34-28(24)41)27(37-39)23-15-21(31)3-4-26(23)45-30(32)33/h2-4,7-8,15-17,20,22,30H,5-6,9-14,18-19H2,1H3,(H,36,42)/t20-/m1/s1.
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 645.11 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146201441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).