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

C26H29N5O2 — CID 155175697

IUPAC(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NC(CC)c1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1
InChIInChI=1S/C26H29N5O2/c1-4-21(28-25(32)5-2)22-13-12-20(15-27-22)18-8-6-17(7-9-18)16(3)26(33)29-24-14-23(30-31-24)19-10-11-19/h5-9,12-16,19,21H,2,4,10-11H2,1,3H3,(H,28,32)(H2,29,30,31,33)/t16-,21?/m0/s1
InChIKeyJGLYXLFRYPOCOD-BJQOMGFOSA-N
MW443.55 g/mol
LogP4.84
Rot. Bonds9

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

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide (PubChem CID 155175697) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide
PubChem CID155175697
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NC(CC)c1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1
InChIInChI=1S/C26H29N5O2/c1-4-21(28-25(32)5-2)22-13-12-20(15-27-22)18-8-6-17(7-9-18)16(3)26(33)29-24-14-23(30-31-24)19-10-11-19/h5-9,12-16,19,21H,2,4,10-11H2,1,3H3,(H,28,32)(H2,29,30,31,33)/t16-,21?/m0/s1
InChIKeyJGLYXLFRYPOCOD-BJQOMGFOSA-N
XLogP4.84
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.84
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-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide (CID 155175697) is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide.
What is the SMILES notation for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide is C=CC(=O)NC(CC)c1ccc(-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-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide?
The InChIKey is JGLYXLFRYPOCOD-BJQOMGFOSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-4-21(28-25(32)5-2)22-13-12-20(15-27-22)18-8-6-17(7-9-18)16(3)26(33)29-24-14-23(30-31-24)19-10-11-19/h5-9,12-16,19,21H,2,4,10-11H2,1,3H3,(H,28,32)(H2,29,30,31,33)/t16-,21?/m0/s1.
What are the key properties of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide?
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide has a molecular weight of 443.55 g/mol, XLogP of 4.84, 9 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-[1-(prop-2-enoylamino)propyl]-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 155175697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).