N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide

C28H28FN7O2 — CID 134435621

IUPACN-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)[C@@H](N)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H28FN7O2/c1-3-38-21-11-23(27-19(12-30)14-33-36(27)15-21)18-5-7-26(32-13-18)35-9-8-25(24(31)16-35)34-28(37)22-10-20(29)6-4-17(22)2/h4-7,10-11,13-15,24-25H,3,8-9,16,31H2,1-2H3,(H,34,37)/t24-,25-/m0/s1
InChIKeyIJBBCTXYWBKTNT-DQEYMECFSA-N
MW513.58 g/mol
LogP3.45
Rot. Bonds6

About N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide

N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide (PubChem CID 134435621) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide
PubChem CID134435621
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC NameN-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)[C@@H](N)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H28FN7O2/c1-3-38-21-11-23(27-19(12-30)14-33-36(27)15-21)18-5-7-26(32-13-18)35-9-8-25(24(31)16-35)34-28(37)22-10-20(29)6-4-17(22)2/h4-7,10-11,13-15,24-25H,3,8-9,16,31H2,1-2H3,(H,34,37)/t24-,25-/m0/s1
InChIKeyIJBBCTXYWBKTNT-DQEYMECFSA-N
XLogP3.45
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide (CID 134435621) is N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)[C@@H](N)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is IJBBCTXYWBKTNT-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-3-38-21-11-23(27-19(12-30)14-33-36(27)15-21)18-5-7-26(32-13-18)35-9-8-25(24(31)16-35)34-28(37)22-10-20(29)6-4-17(22)2/h4-7,10-11,13-15,24-25H,3,8-9,16,31H2,1-2H3,(H,34,37)/t24-,25-/m0/s1.
What are the key properties of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 513.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 134435621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).