3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide

C25H28ClFN6O3 — CID 171654764

IUPAC3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCc1ccc(O[C@@H]2CCCN(C(=O)Cn3cc(NC(=O)CCNc4c(F)cncc4Cl)cn3)C2)cc1
InChIInChI=1S/C25H28ClFN6O3/c1-17-4-6-19(7-5-17)36-20-3-2-10-32(15-20)24(35)16-33-14-18(11-30-33)31-23(34)8-9-29-25-21(26)12-28-13-22(25)27/h4-7,11-14,20H,2-3,8-10,15-16H2,1H3,(H,28,29)(H,31,34)/t20-/m1/s1
InChIKeyBWBVVPILCKVOLI-HXUWFJFHSA-N
MW514.99 g/mol
LogP3.89
Rot. Bonds9

About 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide

3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 171654764) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide
PubChem CID171654764
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCc1ccc(O[C@@H]2CCCN(C(=O)Cn3cc(NC(=O)CCNc4c(F)cncc4Cl)cn3)C2)cc1
InChIInChI=1S/C25H28ClFN6O3/c1-17-4-6-19(7-5-17)36-20-3-2-10-32(15-20)24(35)16-33-14-18(11-30-33)31-23(34)8-9-29-25-21(26)12-28-13-22(25)27/h4-7,11-14,20H,2-3,8-10,15-16H2,1H3,(H,28,29)(H,31,34)/t20-/m1/s1
InChIKeyBWBVVPILCKVOLI-HXUWFJFHSA-N
XLogP3.89
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 171654764) is 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide is Cc1ccc(O[C@@H]2CCCN(C(=O)Cn3cc(NC(=O)CCNc4c(F)cncc4Cl)cn3)C2)cc1.
What is the InChIKey of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide?
The InChIKey is BWBVVPILCKVOLI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-17-4-6-19(7-5-17)36-20-3-2-10-32(15-20)24(35)16-33-14-18(11-30-33)31-23(34)8-9-29-25-21(26)12-28-13-22(25)27/h4-7,11-14,20H,2-3,8-10,15-16H2,1H3,(H,28,29)(H,31,34)/t20-/m1/s1.
What are the key properties of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide?
3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 514.99 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[(3R)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 171654764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).