N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide

C19H20N6O2 — CID 121416510

IUPACN-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H](NC(=O)Nc1cc2cnn(C)c2cn1)c1ccccc1
InChIInChI=1S/C19H20N6O2/c1-3-18(26)21-11-15(13-7-5-4-6-8-13)23-19(27)24-17-9-14-10-22-25(2)16(14)12-20-17/h3-10,12,15H,1,11H2,2H3,(H,21,26)(H2,20,23,24,27)/t15-/m1/s1
InChIKeyCKUHGPQMBVCBHG-OAHLLOKOSA-N
MW364.41 g/mol
LogP2.13
Rot. Bonds6

About N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide

N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide (PubChem CID 121416510) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide
PubChem CID121416510
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC NameN-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H](NC(=O)Nc1cc2cnn(C)c2cn1)c1ccccc1
InChIInChI=1S/C19H20N6O2/c1-3-18(26)21-11-15(13-7-5-4-6-8-13)23-19(27)24-17-9-14-10-22-25(2)16(14)12-20-17/h3-10,12,15H,1,11H2,2H3,(H,21,26)(H2,20,23,24,27)/t15-/m1/s1
InChIKeyCKUHGPQMBVCBHG-OAHLLOKOSA-N
XLogP2.13
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide?
The IUPAC name of N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide (CID 121416510) is N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide is C=CC(=O)NC[C@@H](NC(=O)Nc1cc2cnn(C)c2cn1)c1ccccc1.
What is the InChIKey of N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide?
The InChIKey is CKUHGPQMBVCBHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-18(26)21-11-15(13-7-5-4-6-8-13)23-19(27)24-17-9-14-10-22-25(2)16(14)12-20-17/h3-10,12,15H,1,11H2,2H3,(H,21,26)(H2,20,23,24,27)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide?
N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide has a molecular weight of 364.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(1-methylpyrazolo[3,4-c]pyridin-5-yl)carbamoylamino]-2-phenylethyl]prop-2-enamide is sourced from PubChem (CID 121416510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).