8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide

C22H23F2N3O2 — CID 163739167

IUPAC8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide
SMILESCC#CC(=O)N[C@H]1C[C@H](F)CN(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1
InChIInChI=1S/C22H23F2N3O2/c1-2-4-19(28)26-14-8-13(23)10-27(11-14)21-18(24)9-17(22(25)29)16-7-12-5-3-6-15(12)20(16)21/h9,13-14H,3,5-8,10-11H2,1H3,(H2,25,29)(H,26,28)/t13-,14-/m0/s1
InChIKeyLGGUOMBITYKJQN-KBPBESRZSA-N
MW399.44 g/mol
LogP2.47
Rot. Bonds3

About 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide

8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide (PubChem CID 163739167) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide.

Molecular Properties

Compound Name8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide
PubChem CID163739167
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide
SMILESCC#CC(=O)N[C@H]1C[C@H](F)CN(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1
InChIInChI=1S/C22H23F2N3O2/c1-2-4-19(28)26-14-8-13(23)10-27(11-14)21-18(24)9-17(22(25)29)16-7-12-5-3-6-15(12)20(16)21/h9,13-14H,3,5-8,10-11H2,1H3,(H2,25,29)(H,26,28)/t13-,14-/m0/s1
InChIKeyLGGUOMBITYKJQN-KBPBESRZSA-N
XLogP2.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.47
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

tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride
CID 163632999
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide
CID 158025825
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163980516
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
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585667
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[b]indole-5-carboxamide;hydrochloride
CID 162693519
tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate
CID 158981483
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
4-(1-but-2-ynoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-9H-fluorene-1-carboxamide
CID 160632073

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide?
The IUPAC name of 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide (CID 163739167) is 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide.
What is the SMILES notation for 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide?
The canonical SMILES for 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide is CC#CC(=O)N[C@H]1C[C@H](F)CN(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1.
What is the InChIKey of 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide?
The InChIKey is LGGUOMBITYKJQN-KBPBESRZSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-2-4-19(28)26-14-8-13(23)10-27(11-14)21-18(24)9-17(22(25)29)16-7-12-5-3-6-15(12)20(16)21/h9,13-14H,3,5-8,10-11H2,1H3,(H2,25,29)(H,26,28)/t13-,14-/m0/s1.
What are the key properties of 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide?
8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide is sourced from PubChem (CID 163739167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).