(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide

C24H24FN5O2 — CID 162644855

IUPAC(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NCc1ncc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-3-23(31)27-13-21-19(25)10-18(12-26-21)16-6-4-15(5-7-16)14(2)24(32)28-22-11-20(29-30-22)17-8-9-17/h3-7,10-12,14,17H,1,8-9,13H2,2H3,(H,27,31)(H2,28,29,30,32)/t14-/m0/s1
InChIKeyNBKCLUUFNNVWBJ-AWEZNQCLSA-N
MW433.49 g/mol
LogP4.03
Rot. Bonds8

About (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide (PubChem CID 162644855) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide
PubChem CID162644855
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NCc1ncc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-3-23(31)27-13-21-19(25)10-18(12-26-21)16-6-4-15(5-7-16)14(2)24(32)28-22-11-20(29-30-22)17-8-9-17/h3-7,10-12,14,17H,1,8-9,13H2,2H3,(H,27,31)(H2,28,29,30,32)/t14-/m0/s1
InChIKeyNBKCLUUFNNVWBJ-AWEZNQCLSA-N
XLogP4.03
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide (CID 162644855) is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide.
What is the SMILES notation for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide is C=CC(=O)NCc1ncc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1F.
What is the InChIKey of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
The InChIKey is NBKCLUUFNNVWBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-3-23(31)27-13-21-19(25)10-18(12-26-21)16-6-4-15(5-7-16)14(2)24(32)28-22-11-20(29-30-22)17-8-9-17/h3-7,10-12,14,17H,1,8-9,13H2,2H3,(H,27,31)(H2,28,29,30,32)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide has a molecular weight of 433.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[5-fluoro-6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 162644855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).