2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H34ClF2N9O3 — CID 118522832

IUPAC2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)NCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C33H34ClF2N9O3/c34-22-9-10-26(48-33(35)36)24(18-22)29-25(40-32(47)28-30(37)42-44-15-5-13-38-31(28)44)20-45(41-29)23-11-16-43(17-12-23)14-4-8-27(46)39-19-21-6-2-1-3-7-21/h1-3,5-7,9-10,13,15,18,20,23,33H,4,8,11-12,14,16-17,19H2,(H2,37,42)(H,39,46)(H,40,47)
InChIKeySPCHMBGWWSREAF-UHFFFAOYSA-N
MW678.14 g/mol
LogP5.42
Rot. Bonds12

About 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522832) has the molecular formula C33H34ClF2N9O3 and a molecular weight of 678.14 g/mol. Its IUPAC name is 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522832
Molecular FormulaC33H34ClF2N9O3
Molecular Weight678.14 g/mol
Exact Mass677.24
IUPAC Name2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)NCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C33H34ClF2N9O3/c34-22-9-10-26(48-33(35)36)24(18-22)29-25(40-32(47)28-30(37)42-44-15-5-13-38-31(28)44)20-45(41-29)23-11-16-43(17-12-23)14-4-8-27(46)39-19-21-6-2-1-3-7-21/h1-3,5-7,9-10,13,15,18,20,23,33H,4,8,11-12,14,16-17,19H2,(H2,37,42)(H,39,46)(H,40,47)
InChIKeySPCHMBGWWSREAF-UHFFFAOYSA-N
XLogP5.42
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.14
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522832) is 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)NCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SPCHMBGWWSREAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N9O3/c34-22-9-10-26(48-33(35)36)24(18-22)29-25(40-32(47)28-30(37)42-44-15-5-13-38-31(28)44)20-45(41-29)23-11-16-43(17-12-23)14-4-8-27(46)39-19-21-6-2-1-3-7-21/h1-3,5-7,9-10,13,15,18,20,23,33H,4,8,11-12,14,16-17,19H2,(H2,37,42)(H,39,46)(H,40,47).
What are the key properties of 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 678.14 g/mol, XLogP of 5.42, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[1-[4-(benzylamino)-4-oxobutyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).