4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide

C20H19ClFN5O2 — CID 167973015

IUPAC4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide
SMILESO=C(NC/C=C\CNC(=O)C1CCc2cn[nH]c21)c1cc2c(Cl)cc(F)cc2[nH]1
InChIInChI=1S/C20H19ClFN5O2/c21-15-7-12(22)8-16-14(15)9-17(26-16)20(29)24-6-2-1-5-23-19(28)13-4-3-11-10-25-27-18(11)13/h1-2,7-10,13,26H,3-6H2,(H,23,28)(H,24,29)(H,25,27)/b2-1-
InChIKeyMQIINROQTYXKGS-UPHRSURJSA-N
MW415.86 g/mol
LogP2.82
Rot. Bonds6

About 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide

4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide (PubChem CID 167973015) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide
PubChem CID167973015
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide
SMILESO=C(NC/C=C\CNC(=O)C1CCc2cn[nH]c21)c1cc2c(Cl)cc(F)cc2[nH]1
InChIInChI=1S/C20H19ClFN5O2/c21-15-7-12(22)8-16-14(15)9-17(26-16)20(29)24-6-2-1-5-23-19(28)13-4-3-11-10-25-27-18(11)13/h1-2,7-10,13,26H,3-6H2,(H,23,28)(H,24,29)(H,25,27)/b2-1-
InChIKeyMQIINROQTYXKGS-UPHRSURJSA-N
XLogP2.82
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-fluoro-N-(2-fluoroethyl)-1H-indole-2-carboxamide
CID 155963978
4-chloro-6-fluoro-1H-indole-2-carboxamide
CID 175458349
azetidin-1-yl-(4-chloro-6-fluoro-1H-indol-2-yl)methanone
CID 166285155
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 75513250
4-chloro-N-prop-2-enyl-1H-indole-2-carboxamide
CID 110848091
4,6-dichloro-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)-1H-indole-2-carboxamide
CID 167962010
(4-chloro-6-fluoro-1H-indol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 166286465
N-[5-(2-methylphenyl)-1,3-thiazol-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carboxamide
CID 167769093
2-(3-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-7-yl)acetamide
CID 118740682
4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526574
4-bromo-6-fluoro-1H-indole-2-carboxylic acid
CID 83901550
(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-(4-chloro-6-fluoro-1H-indol-2-yl)methanone
CID 150805748

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide (CID 167973015) is 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide is O=C(NC/C=C\CNC(=O)C1CCc2cn[nH]c21)c1cc2c(Cl)cc(F)cc2[nH]1.
What is the InChIKey of 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide?
The InChIKey is MQIINROQTYXKGS-UPHRSURJSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-15-7-12(22)8-16-14(15)9-17(26-16)20(29)24-6-2-1-5-23-19(28)13-4-3-11-10-25-27-18(11)13/h1-2,7-10,13,26H,3-6H2,(H,23,28)(H,24,29)(H,25,27)/b2-1-.
What are the key properties of 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide?
4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-N-[(Z)-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-6-carbonylamino)but-2-enyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 167973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).