1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

C27H29F2N7O2S — CID 71765563

IUPAC1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)C4)ccn3)c2s1
InChIInChI=1S/C27H29F2N7O2S/c1-4-30-24(37)35-25-34-21-11-17(18-12-32-23(33-13-18)26(2,3)38)10-19(22(21)39-25)20-9-16(5-7-31-20)14-36-8-6-27(28,29)15-36/h5,7,9-13,38H,4,6,8,14-15H2,1-3H3,(H2,30,34,35,37)
InChIKeyDRZFQRVRGCRDPV-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.03
Rot. Bonds7

About 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71765563) has the molecular formula C27H29F2N7O2S and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71765563
Molecular FormulaC27H29F2N7O2S
Molecular Weight553.64 g/mol
Exact Mass553.21
IUPAC Name1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)C4)ccn3)c2s1
InChIInChI=1S/C27H29F2N7O2S/c1-4-30-24(37)35-25-34-21-11-17(18-12-32-23(33-13-18)26(2,3)38)10-19(22(21)39-25)20-9-16(5-7-31-20)14-36-8-6-27(28,29)15-36/h5,7,9-13,38H,4,6,8,14-15H2,1-3H3,(H2,30,34,35,37)
InChIKeyDRZFQRVRGCRDPV-UHFFFAOYSA-N
XLogP5.03
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71765563) is 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)C4)ccn3)c2s1.
What is the InChIKey of 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is DRZFQRVRGCRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2S/c1-4-30-24(37)35-25-34-21-11-17(18-12-32-23(33-13-18)26(2,3)38)10-19(22(21)39-25)20-9-16(5-7-31-20)14-36-8-6-27(28,29)15-36/h5,7,9-13,38H,4,6,8,14-15H2,1-3H3,(H2,30,34,35,37).
What are the key properties of 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 553.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71765563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).