N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide

C30H28F2N6O3S2 — CID 174197302

IUPACN-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide
SMILESC[C@@H](/N=C(\N)[C@@H]1C[C@@H](NC(F)F)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2s1
InChIInChI=1S/C30H28F2N6O3S2/c1-16(26-11-18-13-34-9-8-23(18)42-26)36-28(33)20-12-19(37-30(31)32)15-38(20)27(39)14-35-29(40)17-6-7-25-22(10-17)41-21-4-2-3-5-24(21)43-25/h2-11,13,16,19-20,30,37H,12,14-15H2,1H3,(H2,33,36)(H,35,40)/t16-,19-,20+/m1/s1
InChIKeyBZIAAUQBPZJYAC-AHRSYUTCSA-N
MW622.72 g/mol
LogP5.18
Rot. Bonds8

About N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide

N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide (PubChem CID 174197302) has the molecular formula C30H28F2N6O3S2 and a molecular weight of 622.72 g/mol. Its IUPAC name is N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide
PubChem CID174197302
Molecular FormulaC30H28F2N6O3S2
Molecular Weight622.72 g/mol
Exact Mass622.16
IUPAC NameN-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide
SMILESC[C@@H](/N=C(\N)[C@@H]1C[C@@H](NC(F)F)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2s1
InChIInChI=1S/C30H28F2N6O3S2/c1-16(26-11-18-13-34-9-8-23(18)42-26)36-28(33)20-12-19(37-30(31)32)15-38(20)27(39)14-35-29(40)17-6-7-25-22(10-17)41-21-4-2-3-5-24(21)43-25/h2-11,13,16,19-20,30,37H,12,14-15H2,1H3,(H2,33,36)(H,35,40)/t16-,19-,20+/m1/s1
InChIKeyBZIAAUQBPZJYAC-AHRSYUTCSA-N
XLogP5.18
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(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
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]-[1,4]benzoxathiino[3,2-b]pyridine-3-carboxamide
CID 170962953
(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
(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
1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174209206
(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 174197284
(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
(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963322
(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
(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963258
(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 170962946

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide (CID 174197302) is N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide is C[C@@H](/N=C(\N)[C@@H]1C[C@@H](NC(F)F)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2s1.
What is the InChIKey of N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide?
The InChIKey is BZIAAUQBPZJYAC-AHRSYUTCSA-N. The full InChI is InChI=1S/C30H28F2N6O3S2/c1-16(26-11-18-13-34-9-8-23(18)42-26)36-28(33)20-12-19(37-30(31)32)15-38(20)27(39)14-35-29(40)17-6-7-25-22(10-17)41-21-4-2-3-5-24(21)43-25/h2-11,13,16,19-20,30,37H,12,14-15H2,1H3,(H2,33,36)(H,35,40)/t16-,19-,20+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide?
N-[2-[(2S,4R)-4-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 5.18, 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-(difluoromethylamino)-2-[N'-[(1R)-1-thieno[3,2-c]pyridin-2-ylethyl]carbamimidoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxathiine-3-carboxamide is sourced from PubChem (CID 174197302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).