(E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide

C22H22F3N5O — CID 166025415

IUPAC(E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
SMILESN[C@H](CNC(=O)/C=C(\c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)21(5-6-21)18(15-2-1-7-27-11-15)10-20(31)28-13-17(26)9-14-3-4-19-16(8-14)12-29-30-19/h1-4,7-8,10-12,17H,5-6,9,13,26H2,(H,28,31)(H,29,30)/b18-10+/t17-/m0/s1
InChIKeyKGGPUIPWWOABOP-DKFVHQPUSA-N
MW429.45 g/mol
LogP3.37
Rot. Bonds7

About (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide

(E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide (PubChem CID 166025415) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
PubChem CID166025415
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
SMILESN[C@H](CNC(=O)/C=C(\c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)21(5-6-21)18(15-2-1-7-27-11-15)10-20(31)28-13-17(26)9-14-3-4-19-16(8-14)12-29-30-19/h1-4,7-8,10-12,17H,5-6,9,13,26H2,(H,28,31)(H,29,30)/b18-10+/t17-/m0/s1
InChIKeyKGGPUIPWWOABOP-DKFVHQPUSA-N
XLogP3.37
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.37
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 (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide (CID 166025415) is (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is N[C@H](CNC(=O)/C=C(\c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc2[nH]ncc2c1.
What is the InChIKey of (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
The InChIKey is KGGPUIPWWOABOP-DKFVHQPUSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)21(5-6-21)18(15-2-1-7-27-11-15)10-20(31)28-13-17(26)9-14-3-4-19-16(8-14)12-29-30-19/h1-4,7-8,10-12,17H,5-6,9,13,26H2,(H,28,31)(H,29,30)/b18-10+/t17-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
(E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide has a molecular weight of 429.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-amino-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is sourced from PubChem (CID 166025415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).