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

C24H25N5O2 — CID 155175685

IUPAC(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NCc1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1
InChIInChI=1S/C24H25N5O2/c1-3-23(30)26-14-20-11-10-19(13-25-20)17-6-4-16(5-7-17)15(2)24(31)27-22-12-21(28-29-22)18-8-9-18/h3-7,10-13,15,18H,1,8-9,14H2,2H3,(H,26,30)(H2,27,28,29,31)/t15-/m0/s1
InChIKeyPGXJEYUKDHAXSS-HNNXBMFYSA-N
MW415.50 g/mol
LogP3.89
Rot. Bonds8

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

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide (PubChem CID 155175685) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide
PubChem CID155175685
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NCc1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1
InChIInChI=1S/C24H25N5O2/c1-3-23(30)26-14-20-11-10-19(13-25-20)17-6-4-16(5-7-17)15(2)24(31)27-22-12-21(28-29-22)18-8-9-18/h3-7,10-13,15,18H,1,8-9,14H2,2H3,(H,26,30)(H2,27,28,29,31)/t15-/m0/s1
InChIKeyPGXJEYUKDHAXSS-HNNXBMFYSA-N
XLogP3.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.89
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-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide (CID 155175685) is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[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-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide is C=CC(=O)NCc1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1.
What is the InChIKey of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
The InChIKey is PGXJEYUKDHAXSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-3-23(30)26-14-20-11-10-19(13-25-20)17-6-4-16(5-7-17)15(2)24(31)27-22-12-21(28-29-22)18-8-9-18/h3-7,10-13,15,18H,1,8-9,14H2,2H3,(H,26,30)(H2,27,28,29,31)/t15-/m0/s1.
What are the key properties of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide?
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide has a molecular weight of 415.50 g/mol, XLogP of 3.89, 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-[6-[(prop-2-enoylamino)methyl]-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 155175685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).