1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C25H27ClF2N4O5S — CID 156782079

IUPAC1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CC3(C2)CC(F)(F)C3)CC1
InChIInChI=1S/C25H27ClF2N4O5S/c26-16-4-5-18(32-14-23(15-32)12-25(27,28)13-23)19(10-16)37-24(7-8-24)22(34)30-38(35,36)21-3-1-2-20(29-21)31-9-6-17(33)11-31/h1-5,10,17,33H,6-9,11-15H2,(H,30,34)/t17-/m0/s1
InChIKeyPQOGSJCXERTFNB-KRWDZBQOSA-N
MW569.03 g/mol
LogP2.96
Rot. Bonds7

About 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782079) has the molecular formula C25H27ClF2N4O5S and a molecular weight of 569.03 g/mol. Its IUPAC name is 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782079
Molecular FormulaC25H27ClF2N4O5S
Molecular Weight569.03 g/mol
Exact Mass568.14
IUPAC Name1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CC3(C2)CC(F)(F)C3)CC1
InChIInChI=1S/C25H27ClF2N4O5S/c26-16-4-5-18(32-14-23(15-32)12-25(27,28)13-23)19(10-16)37-24(7-8-24)22(34)30-38(35,36)21-3-1-2-20(29-21)31-9-6-17(33)11-31/h1-5,10,17,33H,6-9,11-15H2,(H,30,34)/t17-/m0/s1
InChIKeyPQOGSJCXERTFNB-KRWDZBQOSA-N
XLogP2.96
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.03
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782079) is 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CC3(C2)CC(F)(F)C3)CC1.
What is the InChIKey of 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is PQOGSJCXERTFNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClF2N4O5S/c26-16-4-5-18(32-14-23(15-32)12-25(27,28)13-23)19(10-16)37-24(7-8-24)22(34)30-38(35,36)21-3-1-2-20(29-21)31-9-6-17(33)11-31/h1-5,10,17,33H,6-9,11-15H2,(H,30,34)/t17-/m0/s1.
What are the key properties of 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 569.03 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).