N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide

C23H22F4N4O2 — CID 139336158

IUPACN-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1CCCN(c2c(F)cc(C(N)O)c3[nH]c4cc(C(F)(F)F)ccc4c23)C1
InChIInChI=1S/C23H22F4N4O2/c1-2-4-18(32)29-13-5-3-8-31(11-13)21-16(24)10-15(22(28)33)20-19(21)14-7-6-12(23(25,26)27)9-17(14)30-20/h6-7,9-10,13,22,30,33H,3,5,8,11,28H2,1H3,(H,29,32)/t13-,22?/m1/s1
InChIKeyUUINWKPWNVDYMM-BXWDTWGJSA-N
MW462.45 g/mol
LogP3.54
Rot. Bonds3

About N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide

N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide (PubChem CID 139336158) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide
PubChem CID139336158
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC NameN-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1CCCN(c2c(F)cc(C(N)O)c3[nH]c4cc(C(F)(F)F)ccc4c23)C1
InChIInChI=1S/C23H22F4N4O2/c1-2-4-18(32)29-13-5-3-8-31(11-13)21-16(24)10-15(22(28)33)20-19(21)14-7-6-12(23(25,26)27)9-17(14)30-20/h6-7,9-10,13,22,30,33H,3,5,8,11,28H2,1H3,(H,29,32)/t13-,22?/m1/s1
InChIKeyUUINWKPWNVDYMM-BXWDTWGJSA-N
XLogP3.54
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 130362514
N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide
CID 124733283
N-[1-(1H-imidazo[4,5-c]pyridin-4-yl)piperidin-3-yl]but-2-ynamide
CID 174240244
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide
CID 170003394
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300360
benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 138511741
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide?
The IUPAC name of N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide (CID 139336158) is N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide.
What is the SMILES notation for N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide?
The canonical SMILES for N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide is CC#CC(=O)N[C@@H]1CCCN(c2c(F)cc(C(N)O)c3[nH]c4cc(C(F)(F)F)ccc4c23)C1.
What is the InChIKey of N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide?
The InChIKey is UUINWKPWNVDYMM-BXWDTWGJSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-2-4-18(32)29-13-5-3-8-31(11-13)21-16(24)10-15(22(28)33)20-19(21)14-7-6-12(23(25,26)27)9-17(14)30-20/h6-7,9-10,13,22,30,33H,3,5,8,11,28H2,1H3,(H,29,32)/t13-,22?/m1/s1.
What are the key properties of N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide?
N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide has a molecular weight of 462.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[1-[amino(hydroxy)methyl]-3-fluoro-7-(trifluoromethyl)-9H-carbazol-4-yl]piperidin-3-yl]but-2-ynamide is sourced from PubChem (CID 139336158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).