N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide

C19H24F2N4O2 — CID 170003394

IUPACN-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1C[C@@H](F)CN(c2c(F)cc(C(N)O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H24F2N4O2/c1-4-15(26)24-12-5-11(20)7-25(8-12)18-14(21)6-13(19(22)27)17-16(18)9(2)10(3)23-17/h4,6,11-12,19,23,27H,1,5,7-8,22H2,2-3H3,(H,24,26)/t11-,12+,19?/m1/s1
InChIKeyAFMFXBSLBIKRMI-XJSDQGQKSA-N
MW378.42 g/mol
LogP2.09
Rot. Bonds4

About N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide

N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide (PubChem CID 170003394) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide
PubChem CID170003394
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC NameN-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1C[C@@H](F)CN(c2c(F)cc(C(N)O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H24F2N4O2/c1-4-15(26)24-12-5-11(20)7-25(8-12)18-14(21)6-13(19(22)27)17-16(18)9(2)10(3)23-17/h4,6,11-12,19,23,27H,1,5,7-8,22H2,2-3H3,(H,24,26)/t11-,12+,19?/m1/s1
InChIKeyAFMFXBSLBIKRMI-XJSDQGQKSA-N
XLogP2.09
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.09
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide?
The IUPAC name of 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) is N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1C[C@@H](F)CN(c2c(F)cc(C(N)O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide?
The InChIKey is AFMFXBSLBIKRMI-XJSDQGQKSA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-4-15(26)24-12-5-11(20)7-25(8-12)18-14(21)6-13(19(22)27)17-16(18)9(2)10(3)23-17/h4,6,11-12,19,23,27H,1,5,7-8,22H2,2-3H3,(H,24,26)/t11-,12+,19?/m1/s1.
What are the key properties of N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide?
N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide has a molecular weight of 378.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-5-fluoropiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 170003394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).