1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

C27H34F2N6O2 — CID 171097572

IUPAC1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)N/C=C\N(N)CC(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C27H34F2N6O2/c1-17(2)31-12-13-34(30)16-24(36)35-15-20(28)14-23(35)27(37)33-25(19-6-4-3-5-7-19)22-11-10-21(18-8-9-18)26(29)32-22/h3-7,10-13,17-18,20,23,25,31H,8-9,14-16,30H2,1-2H3,(H,33,37)/b13-12-
InChIKeyLCCLEZJSZZAQAR-SEYXRHQNSA-N
MW512.61 g/mol
LogP2.89
Rot. Bonds10

About 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 171097572) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID171097572
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)N/C=C\N(N)CC(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C27H34F2N6O2/c1-17(2)31-12-13-34(30)16-24(36)35-15-20(28)14-23(35)27(37)33-25(19-6-4-3-5-7-19)22-11-10-21(18-8-9-18)26(29)32-22/h3-7,10-13,17-18,20,23,25,31H,8-9,14-16,30H2,1-2H3,(H,33,37)/b13-12-
InChIKeyLCCLEZJSZZAQAR-SEYXRHQNSA-N
XLogP2.89
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (CID 171097572) is 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is CC(C)N/C=C\N(N)CC(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C2CC2)c(F)n1.
What is the InChIKey of 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LCCLEZJSZZAQAR-SEYXRHQNSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-17(2)31-12-13-34(30)16-24(36)35-15-20(28)14-23(35)27(37)33-25(19-6-4-3-5-7-19)22-11-10-21(18-8-9-18)26(29)32-22/h3-7,10-13,17-18,20,23,25,31H,8-9,14-16,30H2,1-2H3,(H,33,37)/b13-12-.
What are the key properties of 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 171097572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).