N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide

C29H26F2N6O5S — CID 170962953

IUPACN-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1cnc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1
InChIInChI=1S/C29H26F2N6O5S/c1-15(20-8-16-11-32-7-6-19(16)36-20)35-27(40)21-10-18(41-29(30)31)14-37(21)25(38)13-33-26(39)17-9-23-28(34-12-17)43-24-5-3-2-4-22(24)42-23/h2-9,11-12,15,18,21,29,36H,10,13-14H2,1H3,(H,33,39)(H,35,40)/t15-,18-,21+/m1/s1
InChIKeyGJDBYYHOXLSEPZ-FPDPHYFHSA-N
MW608.63 g/mol
LogP4.03
Rot. Bonds8

About N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide

N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide (PubChem CID 170962953) has the molecular formula C29H26F2N6O5S and a molecular weight of 608.63 g/mol. Its IUPAC name is N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide
PubChem CID170962953
Molecular FormulaC29H26F2N6O5S
Molecular Weight608.63 g/mol
Exact Mass608.17
IUPAC NameN-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1cnc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1
InChIInChI=1S/C29H26F2N6O5S/c1-15(20-8-16-11-32-7-6-19(16)36-20)35-27(40)21-10-18(41-29(30)31)14-37(21)25(38)13-33-26(39)17-9-23-28(34-12-17)43-24-5-3-2-4-22(24)42-23/h2-9,11-12,15,18,21,29,36H,10,13-14H2,1H3,(H,33,39)(H,35,40)/t15-,18-,21+/m1/s1
InChIKeyGJDBYYHOXLSEPZ-FPDPHYFHSA-N
XLogP4.03
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 174197308
(2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide
CID 170962785
(2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 170963255
(2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 174210241
4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate
CID 174209754
N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide
CID 174197222
(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174197470
(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 174197284
(2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 170963389
(2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170963183
1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174209206
(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 174211828

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide (CID 170962953) is N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1cnc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide?
The InChIKey is GJDBYYHOXLSEPZ-FPDPHYFHSA-N. The full InChI is InChI=1S/C29H26F2N6O5S/c1-15(20-8-16-11-32-7-6-19(16)36-20)35-27(40)21-10-18(41-29(30)31)14-37(21)25(38)13-33-26(39)17-9-23-28(34-12-17)43-24-5-3-2-4-22(24)42-23/h2-9,11-12,15,18,21,29,36H,10,13-14H2,1H3,(H,33,39)(H,35,40)/t15-,18-,21+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide?
N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide has a molecular weight of 608.63 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 170962953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).