N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23F2N7O2S — CID 129164791

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn([C@H]3CCCNC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C23H23F2N7O2S/c1-35-15-5-6-19(34-23(24)25)16(10-15)20-18(13-32(30-20)14-4-2-7-26-11-14)29-22(33)17-12-28-31-9-3-8-27-21(17)31/h3,5-6,8-10,12-14,23,26H,2,4,7,11H2,1H3,(H,29,33)/t14-/m0/s1
InChIKeyBEMSUYYFAMKEJU-AWEZNQCLSA-N
MW499.55 g/mol
LogP4.09
Rot. Bonds7

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164791) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164791
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn([C@H]3CCCNC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C23H23F2N7O2S/c1-35-15-5-6-19(34-23(24)25)16(10-15)20-18(13-32(30-20)14-4-2-7-26-11-14)29-22(33)17-12-28-31-9-3-8-27-21(17)31/h3,5-6,8-10,12-14,23,26H,2,4,7,11H2,1H3,(H,29,33)/t14-/m0/s1
InChIKeyBEMSUYYFAMKEJU-AWEZNQCLSA-N
XLogP4.09
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164791) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn([C@H]3CCCNC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BEMSUYYFAMKEJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-35-15-5-6-19(34-23(24)25)16(10-15)20-18(13-32(30-20)14-4-2-7-26-11-14)29-22(33)17-12-28-31-9-3-8-27-21(17)31/h3,5-6,8-10,12-14,23,26H,2,4,7,11H2,1H3,(H,29,33)/t14-/m0/s1.
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).