[(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol

C35H39ClFN5O4 — CID 139430469

IUPAC[(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](CO)C5)c(OC)n4)c3F)c2Cl)ccc1CN1CC[C@@H](CO)C1
InChIInChI=1S/C35H39ClFN5O4/c1-45-34-24(18-41-13-11-22(16-41)20-43)9-10-29(39-34)27-7-3-5-25(32(27)36)26-6-4-8-28(33(26)37)30-15-38-31(35(40-30)46-2)19-42-14-12-23(17-42)21-44/h3-10,15,22-23,43-44H,11-14,16-21H2,1-2H3/t22-,23-/m1/s1
InChIKeyWMKKJQHWBVTWHI-DHIUTWEWSA-N
MW648.18 g/mol
LogP5.31
Rot. Bonds11

About [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol

[(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 139430469) has the molecular formula C35H39ClFN5O4 and a molecular weight of 648.18 g/mol. Its IUPAC name is [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID139430469
Molecular FormulaC35H39ClFN5O4
Molecular Weight648.18 g/mol
Exact Mass647.27
IUPAC Name[(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](CO)C5)c(OC)n4)c3F)c2Cl)ccc1CN1CC[C@@H](CO)C1
InChIInChI=1S/C35H39ClFN5O4/c1-45-34-24(18-41-13-11-22(16-41)20-43)9-10-29(39-34)27-7-3-5-25(32(27)36)26-6-4-8-28(33(26)37)30-15-38-31(35(40-30)46-2)19-42-14-12-23(17-42)21-44/h3-10,15,22-23,43-44H,11-14,16-21H2,1-2H3/t22-,23-/m1/s1
InChIKeyWMKKJQHWBVTWHI-DHIUTWEWSA-N
XLogP5.31
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

US10710986, Example 650
CID 139429930
US10710986, Example 649
CID 139429936
US10710986, Example 651
CID 139429937
US10710986, Example 498
CID 139430236
US10710986, Example 497
CID 139430269
US10710986, Example 615
CID 139430461
US10710986, Example 614
CID 139430463
US10710986, Example 618
CID 139430466
US10710986, Example 619
CID 139430468
US10710986, Example 617
CID 139457626
2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
CID 169428833
US10710986, Example 126
CID 139416114

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol (CID 139430469) is [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](CO)C5)c(OC)n4)c3F)c2Cl)ccc1CN1CC[C@@H](CO)C1.
What is the InChIKey of [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is WMKKJQHWBVTWHI-DHIUTWEWSA-N. The full InChI is InChI=1S/C35H39ClFN5O4/c1-45-34-24(18-41-13-11-22(16-41)20-43)9-10-29(39-34)27-7-3-5-25(32(27)36)26-6-4-8-28(33(26)37)30-15-38-31(35(40-30)46-2)19-42-14-12-23(17-42)21-44/h3-10,15,22-23,43-44H,11-14,16-21H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
[(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 648.18 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[6-[2-chloro-3-[2-fluoro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 139430469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).