N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide

C25H26F2IN7O2 — CID 67452583

IUPACN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@](I)(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1
InChIInChI=1S/C25H26F2IN7O2/c1-25(28,15-4-6-16(26)7-5-15)33-22-14(12-29-24(37)18-8-9-21(36)30-18)10-17(27)23(32-22)31-20-11-19(34-35-20)13-2-3-13/h4-7,10-11,13,18H,2-3,8-9,12H2,1H3,(H,29,37)(H,30,36)(H3,31,32,33,34,35)/t18?,25-/m1/s1
InChIKeyTVKFQQYWQDJZMU-IXXGTQFESA-N
MW621.43 g/mol
LogP4.32
Rot. Bonds9

About N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67452583) has the molecular formula C25H26F2IN7O2 and a molecular weight of 621.43 g/mol. Its IUPAC name is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67452583
Molecular FormulaC25H26F2IN7O2
Molecular Weight621.43 g/mol
Exact Mass621.12
IUPAC NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@](I)(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1
InChIInChI=1S/C25H26F2IN7O2/c1-25(28,15-4-6-16(26)7-5-15)33-22-14(12-29-24(37)18-8-9-21(36)30-18)10-17(27)23(32-22)31-20-11-19(34-35-20)13-2-3-13/h4-7,10-11,13,18H,2-3,8-9,12H2,1H3,(H,29,37)(H,30,36)(H3,31,32,33,34,35)/t18?,25-/m1/s1
InChIKeyTVKFQQYWQDJZMU-IXXGTQFESA-N
XLogP4.32
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.43
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 67452583) is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide is C[C@@](I)(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1.
What is the InChIKey of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is TVKFQQYWQDJZMU-IXXGTQFESA-N. The full InChI is InChI=1S/C25H26F2IN7O2/c1-25(28,15-4-6-16(26)7-5-15)33-22-14(12-29-24(37)18-8-9-21(36)30-18)10-17(27)23(32-22)31-20-11-19(34-35-20)13-2-3-13/h4-7,10-11,13,18H,2-3,8-9,12H2,1H3,(H,29,37)(H,30,36)(H3,31,32,33,34,35)/t18?,25-/m1/s1.
What are the key properties of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 621.43 g/mol, XLogP of 4.32, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67452583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).