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

C26H27N5O2 — CID 155175696

IUPAC(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NC1(c2ccc(-c3ccc([C@H](C)C(=O)Nc4cc(C5CC5)[nH]n4)cc3)cn2)CC1
InChIInChI=1S/C26H27N5O2/c1-3-24(32)29-26(12-13-26)22-11-10-20(15-27-22)18-6-4-17(5-7-18)16(2)25(33)28-23-14-21(30-31-23)19-8-9-19/h3-7,10-11,14-16,19H,1,8-9,12-13H2,2H3,(H,29,32)(H2,28,30,31,33)/t16-/m0/s1
InChIKeyVXXHFDAYGWVBLU-INIZCTEOSA-N
MW441.54 g/mol
LogP4.38
Rot. Bonds8

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

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide (PubChem CID 155175696) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide
PubChem CID155175696
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)NC1(c2ccc(-c3ccc([C@H](C)C(=O)Nc4cc(C5CC5)[nH]n4)cc3)cn2)CC1
InChIInChI=1S/C26H27N5O2/c1-3-24(32)29-26(12-13-26)22-11-10-20(15-27-22)18-6-4-17(5-7-18)16(2)25(33)28-23-14-21(30-31-23)19-8-9-19/h3-7,10-11,14-16,19H,1,8-9,12-13H2,2H3,(H,29,32)(H2,28,30,31,33)/t16-/m0/s1
InChIKeyVXXHFDAYGWVBLU-INIZCTEOSA-N
XLogP4.38
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.38
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)cyclopropyl]-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide (CID 155175696) is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-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)cyclopropyl]-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide is C=CC(=O)NC1(c2ccc(-c3ccc([C@H](C)C(=O)Nc4cc(C5CC5)[nH]n4)cc3)cn2)CC1.
What is the InChIKey of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide?
The InChIKey is VXXHFDAYGWVBLU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-3-24(32)29-26(12-13-26)22-11-10-20(15-27-22)18-6-4-17(5-7-18)16(2)25(33)28-23-14-21(30-31-23)19-8-9-19/h3-7,10-11,14-16,19H,1,8-9,12-13H2,2H3,(H,29,32)(H2,28,30,31,33)/t16-/m0/s1.
What are the key properties of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide?
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[6-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide has a molecular weight of 441.54 g/mol, XLogP of 4.38, 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-[1-(prop-2-enoylamino)cyclopropyl]-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 155175696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).