[(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol

C27H31ClF3N5O3 — CID 166677723

IUPAC[(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol
SMILESCc1cc(Nc2cc(C3(O)CC3)c(F)c(C[C@@]3(C(O)O)CCN(Cc4c(F)ccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C27H31ClF3N5O3/c1-14-9-22(35-34-14)33-21-10-17(27(39)5-6-27)24(31)20(32-21)12-26(25(37)38)7-8-36(15(2)11-26)13-16-19(29)4-3-18(28)23(16)30/h3-4,9-10,15,25,37-39H,5-8,11-13H2,1-2H3,(H2,32,33,34,35)/t15-,26-/m1/s1
InChIKeyUVWVOWJKAWBRAF-PVPMGCCUSA-N
MW566.02 g/mol
LogP4.43
Rot. Bonds8

About [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol

[(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol (PubChem CID 166677723) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol.

Molecular Properties

Compound Name[(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol
PubChem CID166677723
Molecular FormulaC27H31ClF3N5O3
Molecular Weight566.02 g/mol
Exact Mass565.21
IUPAC Name[(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol
SMILESCc1cc(Nc2cc(C3(O)CC3)c(F)c(C[C@@]3(C(O)O)CCN(Cc4c(F)ccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C27H31ClF3N5O3/c1-14-9-22(35-34-14)33-21-10-17(27(39)5-6-27)24(31)20(32-21)12-26(25(37)38)7-8-36(15(2)11-26)13-16-19(29)4-3-18(28)23(16)30/h3-4,9-10,15,25,37-39H,5-8,11-13H2,1-2H3,(H2,32,33,34,35)/t15-,26-/m1/s1
InChIKeyUVWVOWJKAWBRAF-PVPMGCCUSA-N
XLogP4.43
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.02
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol?
The IUPAC name of [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol (CID 166677723) is [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol.
What is the SMILES notation for [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol?
The canonical SMILES for [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol is Cc1cc(Nc2cc(C3(O)CC3)c(F)c(C[C@@]3(C(O)O)CCN(Cc4c(F)ccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol?
The InChIKey is UVWVOWJKAWBRAF-PVPMGCCUSA-N. The full InChI is InChI=1S/C27H31ClF3N5O3/c1-14-9-22(35-34-14)33-21-10-17(27(39)5-6-27)24(31)20(32-21)12-26(25(37)38)7-8-36(15(2)11-26)13-16-19(29)4-3-18(28)23(16)30/h3-4,9-10,15,25,37-39H,5-8,11-13H2,1-2H3,(H2,32,33,34,35)/t15-,26-/m1/s1.
What are the key properties of [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol?
[(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol has a molecular weight of 566.02 g/mol, XLogP of 4.43, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(1-hydroxycyclopropyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidin-4-yl]methanediol is sourced from PubChem (CID 166677723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).