[4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol

C19H21ClFN5O2 — CID 139581399

IUPAC[4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
SMILESCc1c(Cl)nc(CO)nc1N1CC[C@H](Oc2ccc3c(cnn3C)c2)[C@H](F)C1
InChIInChI=1S/C19H21ClFN5O2/c1-11-18(20)23-17(10-27)24-19(11)26-6-5-16(14(21)9-26)28-13-3-4-15-12(7-13)8-22-25(15)2/h3-4,7-8,14,16,27H,5-6,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyLAZPHYVKNVSRGP-ZBFHGGJFSA-N
MW405.86 g/mol
LogP2.81
Rot. Bonds4

About [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol

[4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol (PubChem CID 139581399) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
PubChem CID139581399
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name[4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
SMILESCc1c(Cl)nc(CO)nc1N1CC[C@H](Oc2ccc3c(cnn3C)c2)[C@H](F)C1
InChIInChI=1S/C19H21ClFN5O2/c1-11-18(20)23-17(10-27)24-19(11)26-6-5-16(14(21)9-26)28-13-3-4-15-12(7-13)8-22-25(15)2/h3-4,7-8,14,16,27H,5-6,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyLAZPHYVKNVSRGP-ZBFHGGJFSA-N
XLogP2.81
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
The IUPAC name of [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol (CID 139581399) is [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol.
What is the SMILES notation for [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
The canonical SMILES for [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol is Cc1c(Cl)nc(CO)nc1N1CC[C@H](Oc2ccc3c(cnn3C)c2)[C@H](F)C1.
What is the InChIKey of [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
The InChIKey is LAZPHYVKNVSRGP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-11-18(20)23-17(10-27)24-19(11)26-6-5-16(14(21)9-26)28-13-3-4-15-12(7-13)8-22-25(15)2/h3-4,7-8,14,16,27H,5-6,9-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
[4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol has a molecular weight of 405.86 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[(3R,4S)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-5-methylpyrimidin-2-yl]methanol is sourced from PubChem (CID 139581399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).