N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide

C34H29F3N4O3 — CID 118357959

IUPACN-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide
SMILESNC(O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c4ccccc42)C(=O)CCC3)ccc1F
InChIInChI=1S/C34H29F3N4O3/c35-21-13-19(14-22(36)17-21)15-27(33-23(6-4-12-39-33)20-10-11-26(37)25(16-20)34(38)44)40-31(43)18-41-28-7-2-1-5-24(28)32-29(41)8-3-9-30(32)42/h1-2,4-7,10-14,16-17,27,34,44H,3,8-9,15,18,38H2,(H,40,43)/t27-,34?/m0/s1
InChIKeyRFHJNCCKNBGXEL-DVRVPOOOSA-N
MW598.63 g/mol
LogP5.69
Rot. Bonds8

About N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide

N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide (PubChem CID 118357959) has the molecular formula C34H29F3N4O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide
PubChem CID118357959
Molecular FormulaC34H29F3N4O3
Molecular Weight598.63 g/mol
Exact Mass598.22
IUPAC NameN-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide
SMILESNC(O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c4ccccc42)C(=O)CCC3)ccc1F
InChIInChI=1S/C34H29F3N4O3/c35-21-13-19(14-22(36)17-21)15-27(33-23(6-4-12-39-33)20-10-11-26(37)25(16-20)34(38)44)40-31(43)18-41-28-7-2-1-5-24(28)32-29(41)8-3-9-30(32)42/h1-2,4-7,10-14,16-17,27,34,44H,3,8-9,15,18,38H2,(H,40,43)/t27-,34?/m0/s1
InChIKeyRFHJNCCKNBGXEL-DVRVPOOOSA-N
XLogP5.69
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide?
The IUPAC name of N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide (CID 118357959) is N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide is NC(O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c4ccccc42)C(=O)CCC3)ccc1F.
What is the InChIKey of N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide?
The InChIKey is RFHJNCCKNBGXEL-DVRVPOOOSA-N. The full InChI is InChI=1S/C34H29F3N4O3/c35-21-13-19(14-22(36)17-21)15-27(33-23(6-4-12-39-33)20-10-11-26(37)25(16-20)34(38)44)40-31(43)18-41-28-7-2-1-5-24(28)32-29(41)8-3-9-30(32)42/h1-2,4-7,10-14,16-17,27,34,44H,3,8-9,15,18,38H2,(H,40,43)/t27-,34?/m0/s1.
What are the key properties of N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide?
N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide has a molecular weight of 598.63 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide is sourced from PubChem (CID 118357959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).