N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide

C25H26F2N6O3 — CID 134435674

IUPACN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)C4CC(F)(F)C4)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C25H26F2N6O3/c1-2-36-18-7-19(23-17(10-28)12-30-33(23)13-18)15-3-4-22(29-11-15)32-6-5-20(21(34)14-32)31-24(35)16-8-25(26,27)9-16/h3-4,7,11-13,16,20-21,34H,2,5-6,8-9,14H2,1H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyBPKIMUHJNXROAB-SFTDATJTSA-N
MW496.52 g/mol
LogP2.77
Rot. Bonds6

About N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 134435674) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID134435674
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)C4CC(F)(F)C4)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C25H26F2N6O3/c1-2-36-18-7-19(23-17(10-28)12-30-33(23)13-18)15-3-4-22(29-11-15)32-6-5-20(21(34)14-32)31-24(35)16-8-25(26,27)9-16/h3-4,7,11-13,16,20-21,34H,2,5-6,8-9,14H2,1H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyBPKIMUHJNXROAB-SFTDATJTSA-N
XLogP2.77
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 134435674) is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)C4CC(F)(F)C4)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is BPKIMUHJNXROAB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-2-36-18-7-19(23-17(10-28)12-30-33(23)13-18)15-3-4-22(29-11-15)32-6-5-20(21(34)14-32)31-24(35)16-8-25(26,27)9-16/h3-4,7,11-13,16,20-21,34H,2,5-6,8-9,14H2,1H3,(H,31,35)/t20-,21-/m0/s1.
What are the key properties of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 134435674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).