1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C27H39F2N5O3 — CID 89045103

IUPAC1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CC[C@H](O)C2)C(C)(C)C)CCN(C(C)C)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H39F2N5O3/c1-16(2)33-12-10-22(19(15-33)23(30-6)17-7-8-20(28)21(29)13-17)31-26(37)32-24(27(3,4)5)25(36)34-11-9-18(35)14-34/h7-8,13,16,18,24,35H,9-12,14-15H2,1-6H3,(H2,31,32,37)/b30-23+/t18-,24+/m0/s1
InChIKeyQGSIPFJBTQXBAV-WMGKGFLESA-N
MW519.64 g/mol
LogP3.06
Rot. Bonds6

About 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 89045103) has the molecular formula C27H39F2N5O3 and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID89045103
Molecular FormulaC27H39F2N5O3
Molecular Weight519.64 g/mol
Exact Mass519.30
IUPAC Name1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CC[C@H](O)C2)C(C)(C)C)CCN(C(C)C)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H39F2N5O3/c1-16(2)33-12-10-22(19(15-33)23(30-6)17-7-8-20(28)21(29)13-17)31-26(37)32-24(27(3,4)5)25(36)34-11-9-18(35)14-34/h7-8,13,16,18,24,35H,9-12,14-15H2,1-6H3,(H2,31,32,37)/b30-23+/t18-,24+/m0/s1
InChIKeyQGSIPFJBTQXBAV-WMGKGFLESA-N
XLogP3.06
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 89045103) is 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is C/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CC[C@H](O)C2)C(C)(C)C)CCN(C(C)C)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is QGSIPFJBTQXBAV-WMGKGFLESA-N. The full InChI is InChI=1S/C27H39F2N5O3/c1-16(2)33-12-10-22(19(15-33)23(30-6)17-7-8-20(28)21(29)13-17)31-26(37)32-24(27(3,4)5)25(36)34-11-9-18(35)14-34/h7-8,13,16,18,24,35H,9-12,14-15H2,1-6H3,(H2,31,32,37)/b30-23+/t18-,24+/m0/s1.
What are the key properties of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 519.64 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 89045103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).