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(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol

C23H29ClFN5O4S — CID 146219856

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)n1c([C@@H](C)O)nc2c(F)cc(-c3cc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C23H29ClFN5O4S/c1-12(2)30-19-8-14(7-17(25)22(19)28-23(30)13(3)31)15-9-21(26-10-16(15)24)27-18-5-6-29(11-20(18)32)35(4,33)34/h7-10,12-13,18,20,31-32H,5-6,11H2,1-4H3,(H,26,27)/t13-,18-,20-/m1/s1
InChIKeyBNHMMYCGPSNDMA-CFSSXQINSA-N
MW526.03 g/mol
LogP3.33
Rot. Bonds6

About (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 146219856) has the molecular formula C23H29ClFN5O4S and a molecular weight of 526.03 g/mol. Its IUPAC name is (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID146219856
Molecular FormulaC23H29ClFN5O4S
Molecular Weight526.03 g/mol
Exact Mass525.16
IUPAC Name(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)n1c([C@@H](C)O)nc2c(F)cc(-c3cc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C23H29ClFN5O4S/c1-12(2)30-19-8-14(7-17(25)22(19)28-23(30)13(3)31)15-9-21(26-10-16(15)24)27-18-5-6-29(11-20(18)32)35(4,33)34/h7-10,12-13,18,20,31-32H,5-6,11H2,1-4H3,(H,26,27)/t13-,18-,20-/m1/s1
InChIKeyBNHMMYCGPSNDMA-CFSSXQINSA-N
XLogP3.33
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol (CID 146219856) is (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol is CC(C)n1c([C@@H](C)O)nc2c(F)cc(-c3cc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is BNHMMYCGPSNDMA-CFSSXQINSA-N. The full InChI is InChI=1S/C23H29ClFN5O4S/c1-12(2)30-19-8-14(7-17(25)22(19)28-23(30)13(3)31)15-9-21(26-10-16(15)24)27-18-5-6-29(11-20(18)32)35(4,33)34/h7-10,12-13,18,20,31-32H,5-6,11H2,1-4H3,(H,26,27)/t13-,18-,20-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 526.03 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 146219856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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