6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one

C21H20ClF2N5O2 — CID 122688215

IUPAC6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
SMILESCc1cc(Nc2cc3c(cc2Cl)N(CC(F)F)C(=O)CO3)nc2c1ncn2CC1CC1
InChIInChI=1S/C21H20ClF2N5O2/c1-11-4-18(27-21-20(11)25-10-28(21)7-12-2-3-12)26-14-6-16-15(5-13(14)22)29(8-17(23)24)19(30)9-31-16/h4-6,10,12,17H,2-3,7-9H2,1H3,(H,26,27)
InChIKeyRFRDXCCBEXJMNS-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.54
Rot. Bonds6

About 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one

6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one (PubChem CID 122688215) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
PubChem CID122688215
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC Name6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
SMILESCc1cc(Nc2cc3c(cc2Cl)N(CC(F)F)C(=O)CO3)nc2c1ncn2CC1CC1
InChIInChI=1S/C21H20ClF2N5O2/c1-11-4-18(27-21-20(11)25-10-28(21)7-12-2-3-12)26-14-6-16-15(5-13(14)22)29(8-17(23)24)19(30)9-31-16/h4-6,10,12,17H,2-3,7-9H2,1H3,(H,26,27)
InChIKeyRFRDXCCBEXJMNS-UHFFFAOYSA-N
XLogP4.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one (CID 122688215) is 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one is Cc1cc(Nc2cc3c(cc2Cl)N(CC(F)F)C(=O)CO3)nc2c1ncn2CC1CC1.
What is the InChIKey of 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
The InChIKey is RFRDXCCBEXJMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c1-11-4-18(27-21-20(11)25-10-28(21)7-12-2-3-12)26-14-6-16-15(5-13(14)22)29(8-17(23)24)19(30)9-31-16/h4-6,10,12,17H,2-3,7-9H2,1H3,(H,26,27).
What are the key properties of 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one has a molecular weight of 447.87 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[[3-(cyclopropylmethyl)-7-methylimidazo[4,5-b]pyridin-5-yl]amino]-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 122688215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).