4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide

C32H39F2N5O5S — CID 176878800

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C(C)C)CC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C32H39F2N5O5S/c1-4-27(26-10-7-23(17-35-26)43-19-21-5-6-21)44-28-11-9-25(30(33)31(28)34)32(40)38-45(41,42)24-8-12-29(36-18-24)37-22-13-15-39(16-14-22)20(2)3/h7-12,17-18,20-22,27H,4-6,13-16,19H2,1-3H3,(H,36,37)(H,38,40)/t27-/m1/s1
InChIKeyBVPBBWRNVMUGLB-HHHXNRCGSA-N
MW643.76 g/mol
LogP5.48
Rot. Bonds13

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide (PubChem CID 176878800) has the molecular formula C32H39F2N5O5S and a molecular weight of 643.76 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide
PubChem CID176878800
Molecular FormulaC32H39F2N5O5S
Molecular Weight643.76 g/mol
Exact Mass643.26
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C(C)C)CC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C32H39F2N5O5S/c1-4-27(26-10-7-23(17-35-26)43-19-21-5-6-21)44-28-11-9-25(30(33)31(28)34)32(40)38-45(41,42)24-8-12-29(36-18-24)37-22-13-15-39(16-14-22)20(2)3/h7-12,17-18,20-22,27H,4-6,13-16,19H2,1-3H3,(H,36,37)(H,38,40)/t27-/m1/s1
InChIKeyBVPBBWRNVMUGLB-HHHXNRCGSA-N
XLogP5.48
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide (CID 176878800) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C(C)C)CC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is BVPBBWRNVMUGLB-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H39F2N5O5S/c1-4-27(26-10-7-23(17-35-26)43-19-21-5-6-21)44-28-11-9-25(30(33)31(28)34)32(40)38-45(41,42)24-8-12-29(36-18-24)37-22-13-15-39(16-14-22)20(2)3/h7-12,17-18,20-22,27H,4-6,13-16,19H2,1-3H3,(H,36,37)(H,38,40)/t27-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 643.76 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 176878800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).