N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C28H34FN5O3 — CID 167306443

IUPACN-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CC2)cc1F)C(=C1CC1)C1CC1
InChIInChI=1S/C28H34FN5O3/c1-15(2)34-23(12-13-30-34)27(36)33-25(24(17-4-5-17)18-6-7-18)28(37)32-22-11-8-19(14-21(22)29)16(3)26(35)31-20-9-10-20/h8,11-17,20,25H,4-7,9-10H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/t16-,25-/m0/s1
InChIKeyIBYQRGWSUBJFSQ-LMKMVOKYSA-N
MW507.61 g/mol
LogP4.22
Rot. Bonds10

About N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306443) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167306443
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC NameN-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CC2)cc1F)C(=C1CC1)C1CC1
InChIInChI=1S/C28H34FN5O3/c1-15(2)34-23(12-13-30-34)27(36)33-25(24(17-4-5-17)18-6-7-18)28(37)32-22-11-8-19(14-21(22)29)16(3)26(35)31-20-9-10-20/h8,11-17,20,25H,4-7,9-10H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/t16-,25-/m0/s1
InChIKeyIBYQRGWSUBJFSQ-LMKMVOKYSA-N
XLogP4.22
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306443) is N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CC2)cc1F)C(=C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is IBYQRGWSUBJFSQ-LMKMVOKYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-15(2)34-23(12-13-30-34)27(36)33-25(24(17-4-5-17)18-6-7-18)28(37)32-22-11-8-19(14-21(22)29)16(3)26(35)31-20-9-10-20/h8,11-17,20,25H,4-7,9-10H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/t16-,25-/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropyl-3-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluoroanilino]-1-cyclopropylidene-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).