1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea

C27H31F2N5O3 — CID 137422963

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1cn[nH]c1
InChIInChI=1S/C27H31F2N5O3/c1-14-8-21(24(15-4-6-37-7-5-15)33-23(14)16-12-30-31-13-16)32-26(36)34-25-17-9-19(28)20(29)10-18(17)27(2,3)11-22(25)35/h8-10,12-13,15,22,25,35H,4-7,11H2,1-3H3,(H,30,31)(H2,32,34,36)/t22-,25-/m1/s1
InChIKeyCOWUTZYQOCNHNF-RCZVLFRGSA-N
MW511.57 g/mol
LogP4.86
Rot. Bonds4

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea (PubChem CID 137422963) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea
PubChem CID137422963
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1cn[nH]c1
InChIInChI=1S/C27H31F2N5O3/c1-14-8-21(24(15-4-6-37-7-5-15)33-23(14)16-12-30-31-13-16)32-26(36)34-25-17-9-19(28)20(29)10-18(17)27(2,3)11-22(25)35/h8-10,12-13,15,22,25,35H,4-7,11H2,1-3H3,(H,30,31)(H2,32,34,36)/t22-,25-/m1/s1
InChIKeyCOWUTZYQOCNHNF-RCZVLFRGSA-N
XLogP4.86
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea (CID 137422963) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1cn[nH]c1.
What is the InChIKey of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea?
The InChIKey is COWUTZYQOCNHNF-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-14-8-21(24(15-4-6-37-7-5-15)33-23(14)16-12-30-31-13-16)32-26(36)34-25-17-9-19(28)20(29)10-18(17)27(2,3)11-22(25)35/h8-10,12-13,15,22,25,35H,4-7,11H2,1-3H3,(H,30,31)(H2,32,34,36)/t22-,25-/m1/s1.
What are the key properties of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea?
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea has a molecular weight of 511.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea is sourced from PubChem (CID 137422963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).