4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

C20H21ClF2N4O2 — CID 168842054

IUPAC4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N(C)[C@H]1C[C@H](F)CN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C20H21ClF2N4O2/c1-4-5-15(28)26(3)12-6-11(22)8-27(9-12)19-14(23)7-13(20(24)29)18-16(19)17(21)10(2)25-18/h7,11-12,25H,6,8-9H2,1-3H3,(H2,24,29)/t11-,12-/m0/s1
InChIKeyIRKLUGZQRUCASH-RYUDHWBXSA-N
MW422.86 g/mol
LogP2.77
Rot. Bonds3

About 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (PubChem CID 168842054) has the molecular formula C20H21ClF2N4O2 and a molecular weight of 422.86 g/mol. Its IUPAC name is 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
PubChem CID168842054
Molecular FormulaC20H21ClF2N4O2
Molecular Weight422.86 g/mol
Exact Mass422.13
IUPAC Name4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N(C)[C@H]1C[C@H](F)CN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C20H21ClF2N4O2/c1-4-5-15(28)26(3)12-6-11(22)8-27(9-12)19-14(23)7-13(20(24)29)18-16(19)17(21)10(2)25-18/h7,11-12,25H,6,8-9H2,1-3H3,(H2,24,29)/t11-,12-/m0/s1
InChIKeyIRKLUGZQRUCASH-RYUDHWBXSA-N
XLogP2.77
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate
CID 175881307
4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 163922543
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 175395350
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293852
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585673
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (CID 168842054) is 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is CC#CC(=O)N(C)[C@H]1C[C@H](F)CN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1.
What is the InChIKey of 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The InChIKey is IRKLUGZQRUCASH-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H21ClF2N4O2/c1-4-5-15(28)26(3)12-6-11(22)8-27(9-12)19-14(23)7-13(20(24)29)18-16(19)17(21)10(2)25-18/h7,11-12,25H,6,8-9H2,1-3H3,(H2,24,29)/t11-,12-/m0/s1.
What are the key properties of 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide has a molecular weight of 422.86 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 168842054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).